1-Oxaspiro(2.4)heptan-5-ol, 2,4,4,6,6-pentachloro-7-(dichloromethylene)-
| Internal ID | 10570067-8828-403b-904c-b0b3a01505af |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | 2,4,4,6,6-pentachloro-7-(dichloromethylidene)-1-oxaspiro[2.4]heptan-5-ol |
| SMILES (Canonical) | C1(C(C(=C(Cl)Cl)C2(C1(Cl)Cl)C(O2)Cl)(Cl)Cl)O |
| SMILES (Isomeric) | C1(C(C(=C(Cl)Cl)C2(C1(Cl)Cl)C(O2)Cl)(Cl)Cl)O |
| InChI | InChI=1S/C7H3Cl7O2/c8-2(9)1-5(4(10)16-5)7(13,14)3(15)6(1,11)12/h3-4,15H |
| InChI Key | PHUXLMFYGOIQKL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H3Cl7O2 |
| Molecular Weight | 367.30 g/mol |
| Exact Mass | 365.792323 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| KS-504a |
| 122022-77-9 |
| 1-Oxaspiro(2.4)heptan-5-ol, 2,4,4,6,6-pentachloro-7-(dichloromethylene)- |
| 2,4,4,6,6-pentachloro-7-(dichloromethylidene)-1-oxaspiro[2.4]heptan-5-ol |
| 2,4,4,6,6-pentachloro-7-(dichloromethylidene)-1-oxaspiro(2.4)heptan-5-ol |
| RefChem:924258 |
| KS-504b |
| BRN 4354490 |
| 1-Oxaspiro(2.4)heptan-5-ol, 7-(dichloromethylene)-2,4,4,6,6-pentachloro-, stereoisomer (needle form) |
| KS 504b |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.6154 | 61.54% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5113 | 51.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9294 | 92.94% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9104 | 91.04% |
| P-glycoprotein inhibitior | - | 0.9402 | 94.02% |
| P-glycoprotein substrate | - | 0.9386 | 93.86% |
| CYP3A4 substrate | - | 0.5504 | 55.04% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8155 | 81.55% |
| CYP3A4 inhibition | - | 0.8053 | 80.53% |
| CYP2C9 inhibition | - | 0.7234 | 72.34% |
| CYP2C19 inhibition | - | 0.5629 | 56.29% |
| CYP2D6 inhibition | - | 0.8966 | 89.66% |
| CYP1A2 inhibition | - | 0.6808 | 68.08% |
| CYP2C8 inhibition | - | 0.8748 | 87.48% |
| CYP inhibitory promiscuity | - | 0.6964 | 69.64% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.6978 | 69.78% |
| Carcinogenicity (trinary) | Danger | 0.4268 | 42.68% |
| Eye corrosion | - | 0.8868 | 88.68% |
| Eye irritation | + | 0.5981 | 59.81% |
| Skin irritation | + | 0.5070 | 50.70% |
| Skin corrosion | - | 0.7822 | 78.22% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7802 | 78.02% |
| Micronuclear | - | 0.6482 | 64.82% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.5412 | 54.12% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6833 | 68.33% |
| Acute Oral Toxicity (c) | III | 0.6608 | 66.08% |
| Estrogen receptor binding | + | 0.8527 | 85.27% |
| Androgen receptor binding | + | 0.5434 | 54.34% |
| Thyroid receptor binding | + | 0.6144 | 61.44% |
| Glucocorticoid receptor binding | - | 0.5074 | 50.74% |
| Aromatase binding | - | 0.6438 | 64.38% |
| PPAR gamma | + | 0.7944 | 79.44% |
| Honey bee toxicity | - | 0.5556 | 55.56% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.7067 | 70.67% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.66% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.07% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.41% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.17% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.98% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 129577 |
| LOTUS | LTS0229083 |
| wikiData | Q75057297 |